data_8T4 # _chem_comp.id 8T4 _chem_comp.name "1-methyl-4-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 223.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8T4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5POE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 8T4 C1 C1 C 0 1 N N N -18.283 -16.897 28.416 3.513 -1.220 -0.071 C1 8T4 1 8T4 N1 N1 N 0 1 Y N N -18.520 -15.800 29.351 2.073 -1.476 0.007 N1 8T4 2 8T4 C2 C2 C 0 1 Y N N -17.740 -15.366 30.384 1.099 -0.538 -0.012 C2 8T4 3 8T4 C3 C3 C 0 1 Y N N -18.456 -14.239 30.938 -0.110 -1.201 0.083 C3 8T4 4 8T4 C4 C4 C 0 1 Y N N -19.626 -14.094 30.178 0.172 -2.578 0.161 C4 8T4 5 8T4 N2 N2 N 0 1 Y N N -19.636 -15.032 29.243 1.468 -2.734 0.110 N2 8T4 6 8T4 C5 C5 C 0 1 Y N N -18.203 -13.314 32.066 -1.456 -0.576 0.101 C5 8T4 7 8T4 C6 C6 C 0 1 Y N N -18.967 -12.151 32.121 -2.454 -1.043 -0.752 C6 8T4 8 8T4 C7 C7 C 0 1 Y N N -18.775 -11.238 33.144 -3.704 -0.458 -0.731 C7 8T4 9 8T4 C8 C8 C 0 1 Y N N -17.839 -11.468 34.126 -3.967 0.589 0.134 C8 8T4 10 8T4 C9 C9 C 0 1 Y N N -17.078 -12.612 34.093 -2.979 1.056 0.982 C9 8T4 11 8T4 C10 C10 C 0 1 Y N N -17.262 -13.526 33.070 -1.727 0.475 0.974 C10 8T4 12 8T4 N3 N3 N 0 1 Y N N -16.499 -15.919 30.775 1.282 0.841 -0.110 N3 8T4 13 8T4 C11 C11 C 0 1 Y N N -15.548 -15.353 31.604 2.197 1.576 0.590 C11 8T4 14 8T4 C12 C12 C 0 1 Y N N -14.474 -16.176 31.746 2.069 2.867 0.224 C12 8T4 15 8T4 C13 C13 C 0 1 Y N N -14.738 -17.318 30.976 1.039 2.935 -0.736 C13 8T4 16 8T4 C14 C14 C 0 1 Y N N -15.957 -17.135 30.399 0.579 1.682 -0.926 C14 8T4 17 8T4 H1 H1 H 0 1 N N N -19.112 -16.951 27.695 3.914 -1.089 0.934 H1 8T4 18 8T4 H2 H2 H 0 1 N N N -17.340 -16.722 27.877 4.006 -2.064 -0.552 H2 8T4 19 8T4 H3 H3 H 0 1 N N N -18.218 -17.844 28.971 3.690 -0.316 -0.653 H3 8T4 20 8T4 H4 H4 H 0 1 N N N -20.389 -13.345 30.330 -0.558 -3.370 0.244 H4 8T4 21 8T4 H5 H5 H 0 1 N N N -19.712 -11.960 31.363 -2.250 -1.860 -1.428 H5 8T4 22 8T4 H6 H6 H 0 1 N N N -19.367 -10.335 33.172 -4.479 -0.819 -1.392 H6 8T4 23 8T4 H7 H7 H 0 1 N N N -17.703 -10.751 34.922 -4.946 1.043 0.147 H7 8T4 24 8T4 H8 H8 H 0 1 N N N -16.341 -12.797 34.861 -3.190 1.874 1.655 H8 8T4 25 8T4 H9 H9 H 0 1 N N N -16.662 -14.424 33.050 -0.958 0.838 1.640 H9 8T4 26 8T4 H10 H10 H 0 1 N N N -15.645 -14.386 32.076 2.901 1.189 1.311 H10 8T4 27 8T4 H11 H11 H 0 1 N N N -13.590 -15.987 32.337 2.649 3.698 0.598 H11 8T4 28 8T4 H12 H12 H 0 1 N N N -14.096 -18.179 30.862 0.685 3.827 -1.232 H12 8T4 29 8T4 H13 H13 H 0 1 N N N -16.436 -17.842 29.738 -0.211 1.393 -1.604 H13 8T4 30 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 8T4 C1 N1 SING N N 1 8T4 N2 N1 SING Y N 2 8T4 N2 C4 DOUB Y N 3 8T4 N1 C2 SING Y N 4 8T4 C4 C3 SING Y N 5 8T4 C2 N3 SING N N 6 8T4 C2 C3 DOUB Y N 7 8T4 C14 N3 SING Y N 8 8T4 C14 C13 DOUB Y N 9 8T4 N3 C11 SING Y N 10 8T4 C3 C5 SING N N 11 8T4 C13 C12 SING Y N 12 8T4 C11 C12 DOUB Y N 13 8T4 C5 C6 DOUB Y N 14 8T4 C5 C10 SING Y N 15 8T4 C6 C7 SING Y N 16 8T4 C10 C9 DOUB Y N 17 8T4 C7 C8 DOUB Y N 18 8T4 C9 C8 SING Y N 19 8T4 C1 H1 SING N N 20 8T4 C1 H2 SING N N 21 8T4 C1 H3 SING N N 22 8T4 C4 H4 SING N N 23 8T4 C6 H5 SING N N 24 8T4 C7 H6 SING N N 25 8T4 C8 H7 SING N N 26 8T4 C9 H8 SING N N 27 8T4 C10 H9 SING N N 28 8T4 C11 H10 SING N N 29 8T4 C12 H11 SING N N 30 8T4 C13 H12 SING N N 31 8T4 C14 H13 SING N N 32 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 8T4 SMILES ACDLabs 12.01 "Cn3c(n1cccc1)c(c2ccccc2)cn3" 8T4 InChI InChI 1.03 "InChI=1S/C14H13N3/c1-16-14(17-9-5-6-10-17)13(11-15-16)12-7-3-2-4-8-12/h2-11H,1H3" 8T4 InChIKey InChI 1.03 LIJCBBWNYLIMMZ-UHFFFAOYSA-N 8T4 SMILES_CANONICAL CACTVS 3.385 "Cn1ncc(c2ccccc2)c1n3cccc3" 8T4 SMILES CACTVS 3.385 "Cn1ncc(c2ccccc2)c1n3cccc3" 8T4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c(c(cn1)c2ccccc2)n3cccc3" 8T4 SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c(c(cn1)c2ccccc2)n3cccc3" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 8T4 "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-4-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole" 8T4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1-methyl-4-phenyl-5-pyrrol-1-yl-pyrazole # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8T4 "Create component" 2017-03-03 RCSB 8T4 "Initial release" 2017-03-15 RCSB #